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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2Ni7P4 by Materials Project

Ce2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Ce–Ni bond distances ranging from 2.95–3.28 Å. There are a spread of Ce–P bond distances ranging from 2.94–3.04 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.29 Å. There are a spread of Ce–P bond distances ranging from 2.86–2.95 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce and three P atoms. There are one shorter (2.18 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three Ce and three P atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Ce and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.39 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to four Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.34–2.43 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ce and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ni12P7 by Materials Project

Ce2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.92 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.93 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three CeP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.32 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four CeP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.55 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three CeP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NiP)2 by Materials Project

CeNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.03 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Ni18P11 by Materials Project

Ce8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.94–3.10 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 2.85–3.16 Å. All Ce–P bond lengths are 3.08 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Ce–P bond distances ranging from 2.95–3.01 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are four shorter (3.00 Å) and four longer (3.07 Å) Ce–Ni bond lengths. There are four shorter (2.97 Å) and two longer (3.01 Å) Ce–P bond lengths. In the fifth Ce site, Ce is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing CeNi6P6 cuboctahedra. All Ce–Ni bond lengths are 3.00 Å. All Ce–P bond lengths are 2.99 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ce and three P atoms. There are two shorter (2.25 Å) and one longer (2.29 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiCe4P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.33 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.48 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. All Ni–P bond lengths are 2.28 Å. In the sixth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge and face-sharing NiCe4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. There are one shorter (2.21 Å) and two longer (2.35 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ce, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. There are one shorter (2.27 Å) and two longer (2.29 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Ce and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Ni5P2)2 by Materials Project

Ce(Ni5P2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to ten Ni and seven P atoms. There are a spread of Ce–Ni bond distances ranging from 3.17–3.29 Å. There are a spread of Ce–P bond distances ranging from 2.97–3.15 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 120 degrees geometry to two equivalent Ce and two P atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted water-like geometry to one Ce and two equivalent P atoms. Both Ni–P bond lengths are 2.22 Å. In the third Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are one shorter (2.16 Å) and two longer (2.28 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.62 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three P atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to two equivalent Ce and three P atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a distorted trigonal planar geometry to two equivalent Ce and three P atoms. There are one shorter (2.23 Å) and two longer (2.29 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.44 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to three P atoms. There are one shorter (2.20 Å) and two longer (2.31 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a distorted water-like geometry to one Ce and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to one Ce and eight Ni atoms. In the third P site, P is bonded in a 7-coordinate geometry to two equivalent Ce and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9(Ni13P6)2 by Materials Project

Ce9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.14 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 3.00–3.13 Å. All Ce–P bond lengths are 2.97 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–3.17 Å. All Ce–P bond lengths are 3.09 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.24 Å) and two longer (2.35 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ce, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. In the sixth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharing NiCe4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to six Ce, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.25 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Ni6P17 by Materials Project

Ce6Ni6P17 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine P+1.59- atoms. There are a spread of Ce–P bond distances ranging from 2.90–3.19 Å. Ni+1.50+ is bonded in a square co-planar geometry to four equivalent P+1.59- atoms. All Ni–P bond lengths are 2.18 Å. There are three inequivalent P+1.59- sites. In the first P+1.59- site, P+1.59- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent P+1.59- atoms. All P–P bond lengths are 2.23 Å. In the second P+1.59- site, P+1.59- is bonded in an octahedral geometry to six equivalent Ce3+ atoms. In the third P+1.59- site, P+1.59- is bonded in a 2-coordinate geometry to three equivalent Ce3+, two equivalent Ni+1.50+, and one P+1.59- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Ni20P13 by Materials Project

Ce6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four equivalent CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent CeP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.93–2.99 Å. In the second Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four equivalent CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent CeP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, edges with seven NiP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.89–2.99 Å. There are eight inequivalent Ni+1.05+ sites. In the first Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.37 Å. In the second Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. In the third Ni+1.05+ site, Ni+1.05+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four CeP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.60 Å. In the fourth Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. In the fifth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with five NiP4 tetrahedra, edges with four CeP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.31 Å. In the sixth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with three equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, edges with three CeP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the seventh Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six CeP6 pentagonal pyramids, a cornercorner with one NiP5 square pyramid, corners with six NiP4 tetrahedra, edges with four CeP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the eighth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three CeP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.36 Å) Ni–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.05+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.05+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.05+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.05+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.05+ atoms.

36 MATERIALS SCIENCE↗